N-[[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide

C25H31F3N6O3S — CID 170565726

IUPACN-[[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C25H31F3N6O3S/c26-25(27,28)19-3-5-21(6-4-19)38(36,37)30-13-17-7-9-32(10-8-17)23(35)33-14-24(15-33)11-20(12-24)34-16-29-22(31-34)18-1-2-18/h3-6,16-18,20,30H,1-2,7-15H2
InChIKeyJDNSADLQDHFZDF-UHFFFAOYSA-N
MW552.62 g/mol
LogP3.62
Rot. Bonds6

About N-[[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide

N-[[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 170565726) has the molecular formula C25H31F3N6O3S and a molecular weight of 552.62 g/mol. Its IUPAC name is N-[[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID170565726
Molecular FormulaC25H31F3N6O3S
Molecular Weight552.62 g/mol
Exact Mass552.21
IUPAC NameN-[[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C25H31F3N6O3S/c26-25(27,28)19-3-5-21(6-4-19)38(36,37)30-13-17-7-9-32(10-8-17)23(35)33-14-24(15-33)11-20(12-24)34-16-29-22(31-34)18-1-2-18/h3-6,16-18,20,30H,1-2,7-15H2
InChIKeyJDNSADLQDHFZDF-UHFFFAOYSA-N
XLogP3.62
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methanone
CID 170565773
4-[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]azetidin-3-yl]benzenesulfonamide
CID 170565904
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 171533033
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone
CID 170565961
tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 66559419
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 171533407
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(trifluoromethyl)pyrazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 171533409
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 171533046
4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 152770738
4-tert-butyl-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 71786382
[6-[[4-(methylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170774053
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[2-[4-(trifluoromethyl)phenyl]sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl]methanone
CID 169104755

Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 170565726) is N-[[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide is O=C(N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.
What is the InChIKey of N-[[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JDNSADLQDHFZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O3S/c26-25(27,28)19-3-5-21(6-4-19)38(36,37)30-13-17-7-9-32(10-8-17)23(35)33-14-24(15-33)11-20(12-24)34-16-29-22(31-34)18-1-2-18/h3-6,16-18,20,30H,1-2,7-15H2.
What are the key properties of N-[[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 552.62 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 170565726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).